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Temperature dependence of the stacking-fault Gibbs energy for Al, Cu, and Ni

Abstract:

The temperature-dependent intrinsic stacking fault Gibbs energy is computed based on highly converged density-functional-theory (DFT) calculations for the three prototype face-centered cubic metals Al, Cu, and Ni. All relevant temperature-dependent contributions are considered including electronic, vibrational, magnetic, and explicit anharmonic Gibbs energy contributions as well as coupling terms employing state-of-the-art statistical sampling techniques. Particular emphasis is put on a caref...

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Publication status:
Published
Peer review status:
Peer reviewed

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Publisher:
American Physical Society
Journal:
Physical Review B More from this journal
Volume:
98
Issue:
22
Article number:
224106
Publication date:
2018-12-26
Acceptance date:
2018-11-14
DOI:
EISSN:
2469-9969
ISSN:
2469-9950
Language:
English
Keywords:
Pubs id:
958979
Local pid:
pubs:958979
Deposit date:
2020-11-14

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